Vibrational Frequencies calculated at MP2/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3258 |
3103 |
1.28 |
105.69 |
0.24 |
0.39 |
2 |
A' |
655 |
624 |
13.27 |
5.07 |
0.59 |
0.74 |
3 |
A' |
510 |
486 |
18.22 |
7.82 |
0.02 |
0.04 |
4 |
A' |
191 |
182 |
0.04 |
3.99 |
0.55 |
0.71 |
5 |
A" |
1202 |
1145 |
60.67 |
2.88 |
0.75 |
0.86 |
6 |
A" |
801 |
763 |
124.56 |
1.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3308.2 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3151.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.